Try beta.chemspider
[1-(2-Nitrophenyl)-3-oxo-3-phenylpropyl]malononitrile
[O-][N+](=O)c1ccccc1C(C(C#N)C#N)CC(=O)c2ccccc2
InChI=1S/C18H13N3O3/c19-11-14(12-20)16(10-18(22)13-6-2-1-3-7-13)15-8-4-5-9-17(15)21(23)24/h1-9,14,16H,10H2
HEVDWPFNWFKXSD-UHFFFAOYSA-N
CSID:9004723, http://www.chemspider.com/Chemical-Structure.9004723.html (accessed 01:38, Jul 4, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.75 (Adapted Stein & Brown method) Melting Pt (deg C): 211.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-010 (Modified Grain method) Subcooled liquid VP: 3.13E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.383 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.904E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -13.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0941 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0838 (months ) Biowin4 (Primary Survey Model) : 3.0624 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1014 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6318 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.17E-006 Pa (3.13E-008 mm Hg) Log Koa (Koawin est ): 17.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.719 Octanol/air (Koa) model: 3.33E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6095 E-12 cm3/molecule-sec Half-Life = 0.848 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.508E+004 Log Koc: 4.178 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.327 (BCF = 21.23) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 9.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.104E+012 hours (4.598E+010 days) Half-Life from Model Lake : 1.204E+013 hours (5.016E+011 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.82e-007 20.4 1000 Water 8.85 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.33 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight